4-fluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide

C21H19FN4O3S — CID 118169090

IUPAC4-fluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide
SMILESCn1cc(-c2cc(NS(=O)(=O)c3ccc(F)cc3)cc3c2NC(=O)C32CCC2)cn1
InChIInChI=1S/C21H19FN4O3S/c1-26-12-13(11-23-26)17-9-15(25-30(28,29)16-5-3-14(22)4-6-16)10-18-19(17)24-20(27)21(18)7-2-8-21/h3-6,9-12,25H,2,7-8H2,1H3,(H,24,27)
InChIKeySQTIIPHOHVMDDF-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.40
Rot. Bonds4

About 4-fluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide

4-fluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide (PubChem CID 118169090) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-fluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide
PubChem CID118169090
Molecular FormulaC21H19FN4O3S
Molecular Weight426.47 g/mol
Exact Mass426.12
IUPAC Name4-fluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide
SMILESCn1cc(-c2cc(NS(=O)(=O)c3ccc(F)cc3)cc3c2NC(=O)C32CCC2)cn1
InChIInChI=1S/C21H19FN4O3S/c1-26-12-13(11-23-26)17-9-15(25-30(28,29)16-5-3-14(22)4-6-16)10-18-19(17)24-20(27)21(18)7-2-8-21/h3-6,9-12,25H,2,7-8H2,1H3,(H,24,27)
InChIKeySQTIIPHOHVMDDF-UHFFFAOYSA-N
XLogP3.40
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-acetyl-N-[3-(1-methylpyrazol-4-yl)phenyl]-2,3-dihydroindole-5-sulfonamide
CID 168270144
2-bromo-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide
CID 177376973
2-fluoro-N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide
CID 177376974
N-[6-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]cyclohexanesulfonamide
CID 177376976
N-(1-ethyl-2-oxoindolin-5-yl)-1-methyl-1H-pyrazole-4-sulfonamide
CID 91624455
N-(3,4-difluorophenyl)sulfonyl-3-[2-[(2-naphthalen-1-ylacetyl)amino]-4-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 23017314
1'-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-1-methylsulfonylspiro[azetidine-3,3'-indole]-2'-one
CID 89566314
N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118167726
4-fluoro-N-(2-oxo-7-pyrazol-1-ylspiro[1H-indole-3,1'-cyclobutane]-5-yl)benzenesulfonamide
CID 118169100
2,4-difluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide
CID 118169117
2,4-difluoro-N-(2-oxo-7-pyridin-3-ylspiro[1H-indole-3,1'-cyclobutane]-5-yl)benzenesulfonamide
CID 118169123
6-fluoro-N-(2-oxo-7-propylspiro[1H-indole-3,1'-cyclobutane]-5-yl)pyridine-3-sulfonamide
CID 118169187

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide (CID 118169090) is 4-fluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide is Cn1cc(-c2cc(NS(=O)(=O)c3ccc(F)cc3)cc3c2NC(=O)C32CCC2)cn1.
What is the InChIKey of 4-fluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
The InChIKey is SQTIIPHOHVMDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-26-12-13(11-23-26)17-9-15(25-30(28,29)16-5-3-14(22)4-6-16)10-18-19(17)24-20(27)21(18)7-2-8-21/h3-6,9-12,25H,2,7-8H2,1H3,(H,24,27).
What are the key properties of 4-fluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide?
4-fluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide has a molecular weight of 426.47 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[7-(1-methylpyrazol-4-yl)-2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl]benzenesulfonamide is sourced from PubChem (CID 118169090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).